Chemical Properties of Hexanoic acid, propyl ester (CAS 626-77-7)

InChI

InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

InChI Key

HTUIWRWYYVBCFT-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCCC(=O)OCCC

Molecular Weight¹

158.24

CAS

626-77-7

Other Names

• Propyl caproate
• Propyl hexanoate
• n-Propyl n-hexanoate
• n-propyl hexanoate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-209.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-473.89	kJ/mol	Joback Calculated Property
ΔfusH°	21.85	kJ/mol	Joback Calculated Property
ΔvapH°	44.78	kJ/mol	Joback Calculated Property
log10WS	-2.45		Crippen Calculated Property
logPoct/wat	2.520		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2412.37	kPa	Joback Calculated Property
Inp	[1061.00; 1114.00]
Inp	1075.00		NIST
Inp	1061.00		NIST
Inp	1077.00		NIST
Inp	1077.00		NIST
Inp	1100.00		NIST
Inp	1079.00		NIST
Inp	1081.00		NIST
Inp	1077.00		NIST
Inp	1081.00		NIST
Inp	1080.00		NIST
Inp	1081.00		NIST
Inp	1081.00		NIST
Inp	Outlier 1114.00		NIST
Inp	1091.00		NIST
Inp	1064.00		NIST
Inp	1079.00		NIST
Inp	1076.00		NIST
Inp	1080.00		NIST
Inp	1098.00		NIST
Inp	1091.00		NIST
Inp	1094.00		NIST
Inp	1089.00		NIST
Inp	1064.00		NIST
Inp	1094.00		NIST
Inp	1079.00		NIST
Inp	1079.00		NIST
Inp	1093.00		NIST
Inp	1100.00		NIST
Inp	1093.00		NIST
Inp	1077.00		NIST
Inp	1079.00		NIST
Inp	1078.00		NIST
Inp	1082.00		NIST
Inp	1079.00		NIST
Inp	1096.00		NIST
Inp	1094.00		NIST
Inp	1094.00		NIST
Inp	Outlier 1114.00		NIST
Inp	1075.00		NIST
Inp	1100.00		NIST
Inp	1064.00		NIST
Inp	1091.00		NIST
Inp	1070.00		NIST
Inp	1079.00		NIST
Inp	1097.00		NIST
Inp	1092.00		NIST
Inp	Outlier 1114.00		NIST
I	[1286.00; 1339.00]
I	1313.00		NIST
I	1339.00		NIST
I	1312.00		NIST
I	1307.00		NIST
I	1324.00		NIST
I	1316.00		NIST
I	1321.00		NIST
I	1315.00		NIST
I	1293.00		NIST
I	1319.00		NIST
I	1300.00		NIST
I	1337.00		NIST
I	1320.00		NIST
I	1324.00		NIST
I	1316.00		NIST
I	1298.00		NIST
I	1306.00		NIST
I	1326.00		NIST
I	1320.00		NIST
I	Outlier 1286.00		NIST
I	1298.00		NIST
I	1337.00		NIST
I	1324.00		NIST
I	1321.00		NIST
I	1337.00		NIST
Tboil	[458.70; 460.30]	K
Tboil	460.30 ± 0.30	K	NIST
Tboil	458.70 ± 1.00	K	NIST
Tboil	458.70 ± 2.00	K	NIST
Tc	655.29	K	Joback Calculated Property
Tfus	[199.20; 204.50]	K
Tfus	204.50 ± 0.80	K	NIST
Tfus	199.20 ± 0.50	K	NIST
Vc	0.564	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[322.89; 395.29]	J/mol×K	[481.61; 655.29]
Cp,gas	322.89	J/mol×K	481.61	Joback Calculated Property
Cp,gas	336.15	J/mol×K	510.56	Joback Calculated Property
Cp,gas	348.92	J/mol×K	539.50	Joback Calculated Property
Cp,gas	361.21	J/mol×K	568.45	Joback Calculated Property
Cp,gas	373.04	J/mol×K	597.40	Joback Calculated Property
Cp,gas	384.40	J/mol×K	626.35	Joback Calculated Property
Cp,gas	395.29	J/mol×K	655.29	Joback Calculated Property
η	[0.0002395; 0.0033103]	Pa×s	[263.35; 481.61]
η	0.0033103	Pa×s	263.35	Joback Calculated Property
η	0.0016384	Pa×s	299.73	Joback Calculated Property
η	0.0009442	Pa×s	336.10	Joback Calculated Property
η	0.0006060	Pa×s	372.48	Joback Calculated Property
η	0.0004209	Pa×s	408.86	Joback Calculated Property
η	0.0003103	Pa×s	445.23	Joback Calculated Property
η	0.0002395	Pa×s	481.61	Joback Calculated Property
ΔvapH	[52.10; 52.80]	kJ/mol	[354.50; 354.50]
ΔvapH	52.80	kJ/mol	354.50	NIST
ΔvapH	52.10	kJ/mol	354.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[345.12; 483.23]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.53528e+01
Coefficient B			-4.15873e+03
Coefficient C			-6.90720e+01
Temperature range, min.			345.12
Temperature range, max.			483.23
Pvap	1.33	kPa	345.12	Calculated Property
Pvap	2.95	kPa	360.47	Calculated Property
Pvap	6.02	kPa	375.81	Calculated Property
Pvap	11.48	kPa	391.16	Calculated Property
Pvap	20.66	kPa	406.50	Calculated Property
Pvap	35.31	kPa	421.85	Calculated Property
Pvap	57.72	kPa	437.19	Calculated Property
Pvap	90.72	kPa	452.54	Calculated Property
Pvap	137.70	kPa	467.88	Calculated Property
Pvap	202.64	kPa	483.23	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, propyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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